4-{[(2R)-4-(morpholin-4-yl)-4-oxo-1-(phenylsulfanyl)butan-2-yl]amino}-3-trifluoromethanesulfonylbenzene-1-sulfonamide

• ChemBase ID: 174829
• Molecular Formular: C21H24F3N3O6S3
• Molecular Mass: 567.6219696
• Monoisotopic Mass: 567.07793316
• SMILES: c1(cc(c(cc1)N[C@H](CC(=O)N1CCOCC1)CSc1ccccc1)S(=O)(=O)C(F)(F)F)S(=O)(=O)N
• Canonical SMILES: O=C(N1CCOCC1)C[C@@H](Nc1ccc(cc1S(=O)(=O)C(F)(F)F)S(=O)(=O)N)CSc1ccccc1
• InChI: InChI=1S/C21H24F3N3O6S3/c22-21(23,24)35(29,30)19-13-17(36(25,31)32)6-7-18(19)26-15(14-34-16-4-2-1-3-5-16)12-20(28)27-8-10-33-11-9-27/h1-7,13,15,26H,8-12,14H2,(H2,25,31,32)/t15-/m1/s1
• InChIKey: FVVGOJKXBWLQFS-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2R)-4-(morpholin-4-yl)-4-oxo-1-(phenylsulfanyl)butan-2-yl]amino}-3-trifluoromethanesulfonylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-{[(2R)-4-(morpholin-4-yl)-4-oxo-1-(phenylsulfanyl)butan-2-yl]amino}-3-trifluoromethanesulfonylbenzenesulfonamide
• Synonyms: 4-[[(1R)-3-(4-Morpholinyl)-3-oxo-1-[(phenylthio)methyl]propyl]amino]-3-trifluoromethylsulfonyl-benzenesulfonamide

Database IDs

• CAS Number: 1027345-11-4
• PubChem SID: 164230739
• PubChem CID: 66723858

CALCULATED PROPERTIES

• Acid pKa: 10.428602
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.367694
• LogD (pH = 7.4): 2.3673384
• Log P: 2.3676987
• Molar Refractivity: 130.4387 cm^3
• Polarizability: 50.765038 Å^3
• Polar Surface Area: 135.87 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMSO; Ethyl Acetate; Tetrahydrofuran
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - M725105

An intermediate in the production of anticancer drugs